1-(4-ethylpiperazin-1-yl)-3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 408569
• 分子式: C22H32FN3O3
• 平均质量: 405.5061832
• 单一同位素质量: 405.24277012
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)CC)CC1)c1cc(c(cc1)OC)F
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C22H32FN3O3/c1-3-24-12-14-25(15-13-24)21(27)7-4-17-8-10-26(11-9-17)22(28)18-5-6-20(29-2)19(23)16-18/h5-6,16-17H,3-4,7-15H2,1-2H3
• InChIKey: INFCJGUNCYAXGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]propan-1-one
• 别名: 1-ethyl-4-{3-[1-(3-fluoro-4-methoxybenzoyl)-4-piperidinyl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.020610645
• LogD (pH = 7.4): 1.5394317
• Log P: 1.8068868
• 摩尔折射率: 111.5817 cm^3
• 极化性: 42.42475 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.39
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4